Two-dimensional metalloporphyrin monolayers with intriguing electronic and spintronic properties
Two-dimensional metalloporphyrin monolayers with intriguing electronic and spintronic properties
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具有有趣的电子和自旋电子特性的二维金属卟啉单层
DOI：
10.1039/c5tc01493j
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发表时间：
2015-06
影响因子：
6.4
通讯作者：
Huang Baibiao
中科院分区：
文献类型：
--
作者：
Sun Qilong;Dai Ying;Ma Y;ong;Li Xinru;Wei Wei;Huang Baibiao
最近，人们集中精力寻找用于存储和自旋电子应用的新型二维(2D)材料。在本工作中，我们通过第一性原理计算和蒙特卡罗模拟相结合的方法，通过新的二维周期性金属卟啉骨架(称为M-Pp0和M-Pp45，M=Cr，Mn，Fe，Co，Ni，Cu和Zn)与规则分布和分开分布的过渡金属(TM)相结合，为获得长期珍视的纳米材料提供了一条实用的途径。系统地研究了这些新型2D系统的电磁性质。结果表明，Ni-Pp0和Zn-Pp0是非磁性的，而Cr-Pp0、Fe-Pp0和CuPp0是弱反铁磁性的，而Co-Pp0是顺磁性的。然而，对于M-Pp45骨架，由于其较长的自旋相干长度，所有的自旋耦合都被认为是顺磁性的。值得注意的是，引入的TMS对M-Pp45骨架的带隙有很大的影响。更有趣的是，Mn-Pp0骨架表现出长程铁磁自旋耦合和半金属性质。通过基于Ising模型的蒙特卡罗模拟，我们进一步证明了Mn-Pp0骨架的居里温度(TC)为320K，这表明获得了真正意义上的室温。这些结果将为未来自旋电子学的实验研究提供参考。
Recently, intensive efforts have been focused on the search of novel two-dimensional (2D) materials for memory and spintronic applications. In the present work, we provide a practical avenue for achieving the long-cherished nanomaterial via novel 2D periodic metalloporphyrin frameworks (referred to as M-Pp0 and M-Pp45, M = Cr, Mn, Fe, Co, Ni, Cu and Zn) with regularly and separately distributed transition-metals (TMs) by means of first-principles calculations combined with Monte Carlo simulations. The electronic and magnetic properties of these novel 2D systems are systematically investigated. Our results reveal that Ni-Pp0 and Zn-Pp0 are nonmagnetic, while Cr-Pp0, Fe-Pp0 and Cu-Pp0 are weak antiferromagnetic and Co-Pp0 is paramagnetic. For M-Pp45 frameworks, however, the spin couplings are all identified to be paramagnetic arising from their long spin coherence length. Remarkably, the introduced TMs have tremendous influence on the band gap of the M-Pp45 frameworks. What is more interesting is that the Mn-Pp0 framework exhibits long-range ferromagnetic spin coupling as well as half-metallic nature. By performing Monte Carlo simulations based on the Ising model, we further demonstrate that the Mn-Pp0 framework would possess a Curie temperature (TC) of 320 K, suggesting a real sense of room temperature is achieved. These results would shed light on future experimental researches on spintronics.
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影响因子：
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作者：
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